The (010) surface of α-MoO3, a DFT + U study
Abstract
We apply periodic density functional theory to α-MoO3 and its (010) surface. The formation energy and structure of defects in the form of surface oxygen vacancies are found to depend critically on the treatment of electron localisation which is achieved in the periodic model using the DFT + U method. Calculated vibrational states for the defect free surface are found to agree well with surface science